N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide

C18H23N3O6 — CID 157014756

IUPACN-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCC(N)=O)C[C@H]1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O6/c1-25-13-4-2-10(17(23)20-8-16(19)22)6-12(13)21-18(24)11-3-5-14-15(7-11)27-9-26-14/h3,5,7,10,12-13H,2,4,6,8-9H2,1H3,(H2,19,22)(H,20,23)(H,21,24)/t10-,12+,13+/m0/s1
InChIKeyYPKILSAZEWJPFY-CYZMBNFOSA-N
MW377.40 g/mol
LogP-0.07
Rot. Bonds6

About N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide

N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 157014756) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide
PubChem CID157014756
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC NameN-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCC(N)=O)C[C@H]1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O6/c1-25-13-4-2-10(17(23)20-8-16(19)22)6-12(13)21-18(24)11-3-5-14-15(7-11)27-9-26-14/h3,5,7,10,12-13H,2,4,6,8-9H2,1H3,(H2,19,22)(H,20,23)(H,21,24)/t10-,12+,13+/m0/s1
InChIKeyYPKILSAZEWJPFY-CYZMBNFOSA-N
XLogP-0.07
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 18403991
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
CID 71886715
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 154567269
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532904

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 157014756) is N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCC(N)=O)C[C@H]1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YPKILSAZEWJPFY-CYZMBNFOSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-25-13-4-2-10(17(23)20-8-16(19)22)6-12(13)21-18(24)11-3-5-14-15(7-11)27-9-26-14/h3,5,7,10,12-13H,2,4,6,8-9H2,1H3,(H2,19,22)(H,20,23)(H,21,24)/t10-,12+,13+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 377.40 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-methoxycyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 157014756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).